YJK
4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide
| Created: | 2023-06-19 |
| Last modified: | 2024-04-03 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 83 |
| Chiral Atom Count | 0 |
| Bond Count | 87 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
| Systematic Name (OpenEye OEToolkits) | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide |
| Formula | C35 H38 Cl2 F N4 O3 |
| Molecular Weight | 652.606 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)NCc3ccc(o3)C(=O)NCCc4ccc(cc4)F)Cc5ccc(c(c5)Cl)Cl |
| Canonical SMILES | CACTVS | 3.385 | Fc1ccc(CCNC(=O)c2oc(CNC(=O)N3CC[N](CCCc4ccccc4)(CC3)Cc5ccc(Cl)c(Cl)c5)cc2)cc1 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCC[N]2(CCN(CC2)C(=O)NCc3ccc(o3)C(=O)NCCc4ccc(cc4)F)Cc5ccc(c(c5)Cl)Cl |
| InChI | InChI | 1.06 | InChI=1S/C35H38Cl2FN4O3/c36-31-14-10-28(23-32(31)37)25-42(20-4-7-26-5-2-1-3-6-26)21-18-41(19-22-42)35(44)40-24-30-13-15-33(45-30)34(43)39-17-16-27-8-11-29(38)12-9-27/h1-3,5-6,8-15,23H,4,7,16-22,24-25H2,(H,39,43)(H,40,44) |
| InChIKey | InChI | 1.06 | HKQZNXHCKAHUIF-UHFFFAOYSA-N |
